3-[[2-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]-5-morpholin-4-ylpyrimidin-4-yl]methyl]-5-(trifluoromethyl)benzoic acid

C31H35F3N6O6 — CID 68717324

IUPAC3-[[2-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]-5-morpholin-4-ylpyrimidin-4-yl]methyl]-5-(trifluoromethyl)benzoic acid
SMILESCCOC(=O)N1c2ccc(OC)nc2[C@@H](Nc2ncc(N3CCOCC3)c(Cc3cc(C(=O)O)cc(C(F)(F)F)c3)n2)C[C@H]1CC
InChIInChI=1S/C31H35F3N6O6/c1-4-21-16-23(27-24(6-7-26(38-27)44-3)40(21)30(43)46-5-2)37-29-35-17-25(39-8-10-45-11-9-39)22(36-29)14-18-12-19(28(41)42)15-20(13-18)31(32,33)34/h6-7,12-13,15,17,21,23H,4-5,8-11,14,16H2,1-3H3,(H,41,42)(H,35,36,37)/t21-,23+/m1/s1
InChIKeyATFXFGDMVWMDEV-GGAORHGYSA-N
MW644.65 g/mol
LogP5.32
Rot. Bonds9

About 3-[[2-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]-5-morpholin-4-ylpyrimidin-4-yl]methyl]-5-(trifluoromethyl)benzoic acid

3-[[2-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]-5-morpholin-4-ylpyrimidin-4-yl]methyl]-5-(trifluoromethyl)benzoic acid (PubChem CID 68717324) has the molecular formula C31H35F3N6O6 and a molecular weight of 644.65 g/mol. Its IUPAC name is 3-[[2-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]-5-morpholin-4-ylpyrimidin-4-yl]methyl]-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name3-[[2-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]-5-morpholin-4-ylpyrimidin-4-yl]methyl]-5-(trifluoromethyl)benzoic acid
PubChem CID68717324
Molecular FormulaC31H35F3N6O6
Molecular Weight644.65 g/mol
Exact Mass644.26
IUPAC Name3-[[2-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]-5-morpholin-4-ylpyrimidin-4-yl]methyl]-5-(trifluoromethyl)benzoic acid
SMILESCCOC(=O)N1c2ccc(OC)nc2[C@@H](Nc2ncc(N3CCOCC3)c(Cc3cc(C(=O)O)cc(C(F)(F)F)c3)n2)C[C@H]1CC
InChIInChI=1S/C31H35F3N6O6/c1-4-21-16-23(27-24(6-7-26(38-27)44-3)40(21)30(43)46-5-2)37-29-35-17-25(39-8-10-45-11-9-39)22(36-29)14-18-12-19(28(41)42)15-20(13-18)31(32,33)34/h6-7,12-13,15,17,21,23H,4-5,8-11,14,16H2,1-3H3,(H,41,42)(H,35,36,37)/t21-,23+/m1/s1
InChIKeyATFXFGDMVWMDEV-GGAORHGYSA-N
XLogP5.32
TPSA139.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.65
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-[[2-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]-5-morpholin-4-ylpyrimidin-4-yl]methyl]-5-(trifluoromethyl)benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]-5-morpholin-4-ylpyrimidin-4-yl]methyl]-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 3-[[2-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]-5-morpholin-4-ylpyrimidin-4-yl]methyl]-5-(trifluoromethyl)benzoic acid (CID 68717324) is 3-[[2-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]-5-morpholin-4-ylpyrimidin-4-yl]methyl]-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 3-[[2-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]-5-morpholin-4-ylpyrimidin-4-yl]methyl]-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 3-[[2-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]-5-morpholin-4-ylpyrimidin-4-yl]methyl]-5-(trifluoromethyl)benzoic acid is CCOC(=O)N1c2ccc(OC)nc2[C@@H](Nc2ncc(N3CCOCC3)c(Cc3cc(C(=O)O)cc(C(F)(F)F)c3)n2)C[C@H]1CC.
What is the InChIKey of 3-[[2-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]-5-morpholin-4-ylpyrimidin-4-yl]methyl]-5-(trifluoromethyl)benzoic acid?
The InChIKey is ATFXFGDMVWMDEV-GGAORHGYSA-N. The full InChI is InChI=1S/C31H35F3N6O6/c1-4-21-16-23(27-24(6-7-26(38-27)44-3)40(21)30(43)46-5-2)37-29-35-17-25(39-8-10-45-11-9-39)22(36-29)14-18-12-19(28(41)42)15-20(13-18)31(32,33)34/h6-7,12-13,15,17,21,23H,4-5,8-11,14,16H2,1-3H3,(H,41,42)(H,35,36,37)/t21-,23+/m1/s1.
What are the key properties of 3-[[2-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]-5-morpholin-4-ylpyrimidin-4-yl]methyl]-5-(trifluoromethyl)benzoic acid?
3-[[2-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]-5-morpholin-4-ylpyrimidin-4-yl]methyl]-5-(trifluoromethyl)benzoic acid has a molecular weight of 644.65 g/mol, XLogP of 5.32, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]-5-morpholin-4-ylpyrimidin-4-yl]methyl]-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 68717324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).